{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.654137524, -0.0, 0.0, -0.0, 9.31678211, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506518381133, "energy": -44.35070347, "forces": {"__ndarray__": [[12, 3], "float64", [0.015225, -0.023066, 0.0, -0.015225, 0.023066, -0.0, 0.015225, 0.023066, 0.0, -0.015225, -0.023066, 0.0, -0.016548, 0.005188, -0.0, 0.016548, -0.005188, 0.0, -0.016548, -0.005188, -0.0, 0.016548, 0.005188, -0.0, -0.012955, -0.038622, -0.0, 0.012955, 0.038622, 0.0, -0.012955, 0.038622, -0.0, 0.012955, -0.038622, 0.0]]}, "free_energy": -44.39796376, "key_value_pairs": {"E": 0.24423671083333343, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.145264242285315, "numbers": {"__ndarray__": [[12], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[12, 3], "float64", [6.66346, 3.05017, 10.0, 0.99068, 6.26661, 10.0, 2.83639, 1.60822, 10.0, 4.81775, 7.70856, 10.0, 5.2171, 0.82262, 10.0, 2.43704, 8.49416, 10.0, 1.39003, 3.83577, 10.0, 6.26411, 5.48101, 10.0, 4.32557, 3.4358, 10.0, 3.32857, 5.88098, 10.0, 0.4985, 1.22259, 10.0, 7.15564, 8.09419, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [8.954068991992123e-05, -0.00011775855267803944, 0.0006223096673961902, -0.0, -0.0, 0.0]]}, "unique_id": "ee11017d3581973e459b21910b8b8b08", "user": "yangxb"}, "ids": [1], "nextid": 2}